Estimating aqueous solvation and lipophilicity of small organic molecules: A comparative overview of atom/group contribution methods
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Arup K. Ghose | John J. Wendoloski | Vellarkad N. Viswanadhan | A. Ghose | J. Wendoloski | V. Viswanadhan
[1] W. L. Jorgensen,et al. Comparison of simple potential functions for simulating liquid water , 1983 .
[2] P. Furet,et al. 3D molecular lipophilicity potential profiles: a new tool in molecular modeling , 1988 .
[3] A Wlodawer,et al. An approach to rapid estimation of relative binding affinities of enzyme inhibitors: application to peptidomimetic inhibitors of the human immunodeficiency virus type 1 protease. , 1996, Journal of medicinal chemistry.
[4] J. Hine,et al. Structural effects on rates and equilibriums. XIX. Intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions , 1975 .
[5] Thorsten Naumann,et al. HQSAR: A New, Highly Predictive QSAR Technique , 1997 .
[6] A. Leo. CALCULATING LOG POCT FROM STRUCTURES , 1993 .
[7] C. Hansch,et al. A NEW SUBSTITUENT CONSTANT, PI, DERIVED FROM PARTITION COEFFICIENTS , 1964 .
[8] J N Weinstein,et al. Mapping the binding site of the nucleoside transporter protein: a 3D-OSAR study. , 1990, Biochimica et biophysica acta.
[9] J. Sangster. Octanol-Water Partition Coefficients: Fundamentals and Physical Chemistry , 1997 .
[10] A. Ghose,et al. Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity , 1986 .
[11] P. Broto,et al. Molecular structures: perception, autocorrelation descriptor and sar studies: system of atomic contributions for the calculation of the n-octanol/water partition coefficients , 1984 .
[12] Arup K. Ghose,et al. Prediction of Solvation Free Energies of Small Organic Molecules: Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants , 1999, J. Chem. Inf. Comput. Sci..
[13] Luhua Lai,et al. A New Atom-Additive Method for Calculating Partition Coefficients , 1997, J. Chem. Inf. Comput. Sci..
[14] P. Kollman,et al. Investigating the Anomalous Solvation Free Energies of Amines with a Polarizable Potential , 1996 .
[15] W. L. Jorgensen,et al. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. , 1988, Journal of the American Chemical Society.
[16] William L. Jorgensen,et al. Free Energies of Hydration for Organic Molecules from Monte Carlo Simulations , 1995 .
[17] M. Rami Reddy,et al. Assessment of methods used for predicting lipophilicity: Application to nucleosides and nucleoside bases , 1993, J. Comput. Chem..
[18] N. Bodor,et al. An extended version of a novel method for the estimation of partition coefficients. , 1992, Journal of pharmaceutical sciences.
[19] G M Crippen,et al. Modeling the benzodiazepine receptor binding site by the general three-dimensional structure-directed quantitative structure-activity relationship method REMOTEDISC. , 1990, Molecular pharmacology.
[20] A. Leo,et al. Substituent constants for correlation analysis in chemistry and biology , 1979 .
[21] Arup K. Ghose,et al. Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics , 1989, J. Chem. Inf. Comput. Sci..
[22] A. Ghose,et al. Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods , 1998 .
[23] A. Ghose,et al. Structural mimicry of adenosine by the antitumor agents 4-methoxy- and 4-amino-8-(beta-D-ribofuranosylamino)pyrimido[5,4-d]pyrimidine as viewed by a molecular modeling method. , 1989, Proceedings of the National Academy of Sciences of the United States of America.
[24] Vijay K. Gombar,et al. Assessment of n-Octanol/Water Partition Coefficient: When Is the Assessment Reliable? , 1996, J. Chem. Inf. Comput. Sci..
[25] W. C. Still,et al. Semianalytical treatment of solvation for molecular mechanics and dynamics , 1990 .
[26] N. Bodor,et al. A new method for the estimation of partition coefficient , 1989 .
[27] A. Ghose,et al. Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors. , 1985, Journal of medicinal chemistry.